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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2019-10-11 16:53:36 UTC
Update Date2022-03-07 03:18:19 UTC
HMDB IDHMDB0240561
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulforaphane-N-acetyl-cysteine
DescriptionSulforaphane-N-acetyl-cysteine belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on Sulforaphane-N-acetyl-cysteine.
Structure
Thumb
Synonyms
ValueSource
Sulphoraphane-N-acetyl-cysteineGenerator
D,L-Sulphoraphane N-acetyl-L-cysteineHMDB
Chemical FormulaC11H20N2O4S3
Average Molecular Weight340.47
Monoisotopic Molecular Weight340.058520654
IUPAC Name(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid
Traditional Name(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CSC(S)=NCCCCS(C)=O)(N=C(C)O)C(O)=O
InChI Identifier
InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)/t9-,20?/m0/s1
InChI KeyIIHBKTCHILXGOT-KMYGYIBBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-L-alpha-amino acids
Alternative Parents
Substituents
  • N-acyl-l-alpha-amino acid
  • Cysteine or derivatives
  • Fatty acid
  • Dithiocarbamic acid ester
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Sulfoxide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfinyl compound
  • Sulfenyl compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.06ALOGPS
logP-0.72ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.57ChemAxon
pKa (Strongest Basic)4.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.32 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity86.12 m³·mol⁻¹ChemAxon
Polarizability35.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+176.20530932474
DeepCCS[M-H]-173.84730932474
DeepCCS[M-2H]-206.73330932474
DeepCCS[M+Na]+182.29830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sulforaphane-N-acetyl-cysteine[H][C@@](CSC(S)=NCCCCS(C)=O)(N=C(C)O)C(O)=O4125.2Standard polar33892256
Sulforaphane-N-acetyl-cysteine[H][C@@](CSC(S)=NCCCCS(C)=O)(N=C(C)O)C(O)=O2865.3Standard non polar33892256
Sulforaphane-N-acetyl-cysteine[H][C@@](CSC(S)=NCCCCS(C)=O)(N=C(C)O)C(O)=O2948.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sulforaphane-N-acetyl-cysteine,1TMS,isomer #1CC(=N[C@@H](CSC(S)=NCCCCS(C)=O)C(=O)O)O[Si](C)(C)C2690.7Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,1TMS,isomer #2CC(O)=N[C@@H](CSC(S)=NCCCCS(C)=O)C(=O)O[Si](C)(C)C2629.1Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,1TMS,isomer #3CC(O)=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C)C(=O)O2746.7Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,2TMS,isomer #1CC(=N[C@@H](CSC(S)=NCCCCS(C)=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2724.8Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,2TMS,isomer #2CC(=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C)C(=O)O)O[Si](C)(C)C2773.1Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,2TMS,isomer #3CC(O)=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C)C(=O)O[Si](C)(C)C2705.4Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,3TMS,isomer #1CC(=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2800.2Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,3TMS,isomer #1CC(=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3263.6Standard non polar33892256
Sulforaphane-N-acetyl-cysteine,3TMS,isomer #1CC(=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3623.7Standard polar33892256
Sulforaphane-N-acetyl-cysteine,1TBDMS,isomer #1CC(=N[C@@H](CSC(S)=NCCCCS(C)=O)C(=O)O)O[Si](C)(C)C(C)(C)C2890.2Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,1TBDMS,isomer #2CC(O)=N[C@@H](CSC(S)=NCCCCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C2841.2Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,1TBDMS,isomer #3CC(O)=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O2942.4Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,2TBDMS,isomer #1CC(=N[C@@H](CSC(S)=NCCCCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3110.1Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,2TBDMS,isomer #2CC(=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C3162.6Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,2TBDMS,isomer #3CC(O)=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3145.3Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,3TBDMS,isomer #1CC(=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3385.9Semi standard non polar33892256
Sulforaphane-N-acetyl-cysteine,3TBDMS,isomer #1CC(=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3888.3Standard non polar33892256
Sulforaphane-N-acetyl-cysteine,3TBDMS,isomer #1CC(=N[C@@H](CSC(=NCCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3675.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulforaphane-N-acetyl-cysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulforaphane-N-acetyl-cysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 10V, Positive-QTOFsplash10-03di-0911000000-87511a4d8e77d795d6ad2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 20V, Positive-QTOFsplash10-046s-3942000000-27777b70fe40a8242de02019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 40V, Positive-QTOFsplash10-05ur-9800000000-266ac3cc0b847069cc072019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 10V, Negative-QTOFsplash10-03di-9333000000-99ab70797f5c4536214b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 20V, Negative-QTOFsplash10-03di-9000000000-bf15cd425f563ac538842019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 40V, Negative-QTOFsplash10-03di-9100000000-cc8a4cfc228bfad3c5f42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 10V, Positive-QTOFsplash10-0006-0349000000-66813f60f35481fa8dce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 20V, Positive-QTOFsplash10-001i-1970000000-33217f6784757ab41e0a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 40V, Positive-QTOFsplash10-0hh9-2930000000-f38d2b6dead3a75f1feb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 10V, Negative-QTOFsplash10-0a4r-1219000000-58c638b2c6e8e06269462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 20V, Negative-QTOFsplash10-057l-6910000000-9fb0c3a9a1291e9010552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane-N-acetyl-cysteine 40V, Negative-QTOFsplash10-0a5c-9100000000-714394c69d8ba4fc5a972021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093760
KNApSAcK IDNot Available
Chemspider ID29788097
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71772353
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available